ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate

C22H28N2O — CID 143518292

IUPACethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate
SMILESC=CO/C(=N\C)c1ccc(C)c(-c2ccc(CNCCCC)cc2)c1
InChIInChI=1S/C22H28N2O/c1-5-7-14-24-16-18-9-12-19(13-10-18)21-15-20(11-8-17(21)3)22(23-4)25-6-2/h6,8-13,15,24H,2,5,7,14,16H2,1,3-4H3/b23-22-
InChIKeyDJNSECXGVXYZPD-FCQUAONHSA-N
MW336.48 g/mol
LogP5.09
Rot. Bonds8

About ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate

ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate (PubChem CID 143518292) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate.

Molecular Properties

Compound Nameethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate
PubChem CID143518292
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Nameethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate
SMILESC=CO/C(=N\C)c1ccc(C)c(-c2ccc(CNCCCC)cc2)c1
InChIInChI=1S/C22H28N2O/c1-5-7-14-24-16-18-9-12-19(13-10-18)21-15-20(11-8-17(21)3)22(23-4)25-6-2/h6,8-13,15,24H,2,5,7,14,16H2,1,3-4H3/b23-22-
InChIKeyDJNSECXGVXYZPD-FCQUAONHSA-N
XLogP5.09
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[4-[(prop-2-enylamino)methyl]phenyl]benzamide
CID 70312424
N-[[4-(2,4,5-trimethylphenyl)phenyl]methyl]ethanamine
CID 64985239
methyl 4-methyl-3-(4-pentylphenyl)benzoate
CID 157124808
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054354
1-[4-(butylaminomethyl)phenyl]octan-1-one
CID 142267372
N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine
CID 162060270
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine
CID 54847664

Frequently Asked Questions

What is the IUPAC name of ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate?
The IUPAC name of ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate (CID 143518292) is ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate.
What is the SMILES notation for ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate?
The canonical SMILES for ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate is C=CO/C(=N\C)c1ccc(C)c(-c2ccc(CNCCCC)cc2)c1.
What is the InChIKey of ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate?
The InChIKey is DJNSECXGVXYZPD-FCQUAONHSA-N. The full InChI is InChI=1S/C22H28N2O/c1-5-7-14-24-16-18-9-12-19(13-10-18)21-15-20(11-8-17(21)3)22(23-4)25-6-2/h6,8-13,15,24H,2,5,7,14,16H2,1,3-4H3/b23-22-.
What are the key properties of ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate?
ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate has a molecular weight of 336.48 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-[4-(butylaminomethyl)phenyl]-N,4-dimethylbenzenecarboximidate is sourced from PubChem (CID 143518292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).